2-[4-(4-methylsulfanylphenyl)pyrimidin-2-yl]butanenitrile

C15H15N3S — CID 116903333

IUPAC2-[4-(4-methylsulfanylphenyl)pyrimidin-2-yl]butanenitrile
SMILESCCC(C#N)c1nccc(-c2ccc(SC)cc2)n1
InChIInChI=1S/C15H15N3S/c1-3-11(10-16)15-17-9-8-14(18-15)12-4-6-13(19-2)7-5-12/h4-9,11H,3H2,1-2H3
InChIKeyIOPORVVJFBUURI-UHFFFAOYSA-N
MW269.37 g/mol
LogP3.88
Rot. Bonds4

About 2-[4-(4-methylsulfanylphenyl)pyrimidin-2-yl]butanenitrile

2-[4-(4-methylsulfanylphenyl)pyrimidin-2-yl]butanenitrile (PubChem CID 116903333) has the molecular formula C15H15N3S and a molecular weight of 269.37 g/mol. Its IUPAC name is 2-[4-(4-methylsulfanylphenyl)pyrimidin-2-yl]butanenitrile.

Molecular Properties

Compound Name2-[4-(4-methylsulfanylphenyl)pyrimidin-2-yl]butanenitrile
PubChem CID116903333
Molecular FormulaC15H15N3S
Molecular Weight269.37 g/mol
Exact Mass269.10
IUPAC Name2-[4-(4-methylsulfanylphenyl)pyrimidin-2-yl]butanenitrile
SMILESCCC(C#N)c1nccc(-c2ccc(SC)cc2)n1
InChIInChI=1S/C15H15N3S/c1-3-11(10-16)15-17-9-8-14(18-15)12-4-6-13(19-2)7-5-12/h4-9,11H,3H2,1-2H3
InChIKeyIOPORVVJFBUURI-UHFFFAOYSA-N
XLogP3.88
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methylsulfanylphenyl)pyrimidin-2-yl]butanenitrile?
The IUPAC name of 2-[4-(4-methylsulfanylphenyl)pyrimidin-2-yl]butanenitrile (CID 116903333) is 2-[4-(4-methylsulfanylphenyl)pyrimidin-2-yl]butanenitrile.
What is the SMILES notation for 2-[4-(4-methylsulfanylphenyl)pyrimidin-2-yl]butanenitrile?
The canonical SMILES for 2-[4-(4-methylsulfanylphenyl)pyrimidin-2-yl]butanenitrile is CCC(C#N)c1nccc(-c2ccc(SC)cc2)n1.
What is the InChIKey of 2-[4-(4-methylsulfanylphenyl)pyrimidin-2-yl]butanenitrile?
The InChIKey is IOPORVVJFBUURI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3S/c1-3-11(10-16)15-17-9-8-14(18-15)12-4-6-13(19-2)7-5-12/h4-9,11H,3H2,1-2H3.
What are the key properties of 2-[4-(4-methylsulfanylphenyl)pyrimidin-2-yl]butanenitrile?
2-[4-(4-methylsulfanylphenyl)pyrimidin-2-yl]butanenitrile has a molecular weight of 269.37 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methylsulfanylphenyl)pyrimidin-2-yl]butanenitrile is sourced from PubChem (CID 116903333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).